5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride

C109H156Cl2N14O19 — CID 157109103

About 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride

5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride (PubChem CID 157109103) has the molecular formula C109H156Cl2N14O19 and a molecular weight of 2037.43 g/mol. Its IUPAC name is 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride.

Molecular Properties

• Compound Name: 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride
• PubChem CID: 157109103
• Molecular Formula: C109H156Cl2N14O19
• Molecular Weight: 2037.43 g/mol
• Exact Mass: 2035.10
• IUPAC Name: 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride
• SMILES: C.COC(=O)/C=C(/CCC1CCCCC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCCCC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCNCC1)c1ccc(OC)nc1.COc1ccc(C(CCC2CCN(C(=O)c3cccc(NC4=NCC(O)CN4)c3)CC2)CC(=O)O)cn1.Cl.Cl
• InChI: InChI=1S/C28H37N5O5.C27H35N5O5.C18H27NO3.C18H25NO3.C17H26N2O3.CH4.2ClH/c1-37-25-9-8-22(16-29-25)20(15-26(35)38-2)7-6-19-10-12-33(13-11-19)27(36)21-4-3-5-23(14-21)32-28-30-17-24(34)18-31-28;1-37-24-8-7-21(15-28-24)19(14-25(34)35)6-5-18-9-11-32(12-10-18)26(36)20-3-2-4-22(13-20)31-27-29-16-23(33)17-30-27;2*1-21-17-11-10-16(13-19-17)15(12-18(20)22-2)9-8-14-6-4-3-5-7-14;1-21-16-6-5-15(12-19-16)14(11-17(20)22-2)4-3-13-7-9-18-10-8-13;;;/h3-5,8-9,14,16,19-20,24,34H,6-7,10-13,15,17-18H2,1-2H3,(H2,30,31,32);2-4,7-8,13,15,18-19,23,33H,5-6,9-12,14,16-17H2,1H3,(H,34,35)(H2,29,30,31);10-11,13-15H,3-9,12H2,1-2H3;10-14H,3-9H2,1-2H3;5-6,12-14,18H,3-4,7-11H2,1-2H3;1H4;2*1H/b;;;15-12-
• InChIKey: UMHNKHRNJQLGIL-HBNZGSNXSA-N
• XLogP: 17.62
• TPSA: 419.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 38
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2037.43
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride?

The IUPAC name of 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride (CID 157109103) is 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride.

What is the SMILES notation for 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride?

The canonical SMILES for 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride is C.COC(=O)/C=C(/CCC1CCCCC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCCCC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCNCC1)c1ccc(OC)nc1.COc1ccc(C(CCC2CCN(C(=O)c3cccc(NC4=NCC(O)CN4)c3)CC2)CC(=O)O)cn1.Cl.Cl.

What is the InChIKey of 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride?

The InChIKey is UMHNKHRNJQLGIL-HBNZGSNXSA-N. The full InChI is InChI=1S/C28H37N5O5.C27H35N5O5.C18H27NO3.C18H25NO3.C17H26N2O3.CH4.2ClH/c1-37-25-9-8-22(16-29-25)20(15-26(35)38-2)7-6-19-10-12-33(13-11-19)27(36)21-4-3-5-23(14-21)32-28-30-17-24(34)18-31-28;1-37-24-8-7-21(15-28-24)19(14-25(34)35)6-5-18-9-11-32(12-10-18)26(36)20-3-2-4-22(13-20)31-27-29-16-23(33)17-30-27;2*1-21-17-11-10-16(13-19-17)15(12-18(20)22-2)9-8-14-6-4-3-5-7-14;1-21-16-6-5-15(12-19-16)14(11-17(20)22-2)4-3-13-7-9-18-10-8-13;;;/h3-5,8-9,14,16,19-20,24,34H,6-7,10-13,15,17-18H2,1-2H3,(H2,30,31,32);2-4,7-8,13,15,18-19,23,33H,5-6,9-12,14,16-17H2,1H3,(H,34,35)(H2,29,30,31);10-11,13-15H,3-9,12H2,1-2H3;10-14H,3-9H2,1-2H3;5-6,12-14,18H,3-4,7-11H2,1-2H3;1H4;2*1H/b;;;15-12-;;;;.

What are the key properties of 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride?

5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride has a molecular weight of 2037.43 g/mol, XLogP of 17.62, 38 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid;methane;methyl 5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pentanoate;methyl (Z)-5-cyclohexyl-3-(6-methoxy-3-pyridinyl)pent-2-enoate;methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate;methyl 3-(6-methoxy-3-pyridinyl)-5-piperidin-4-ylpentanoate;dihydrochloride is sourced from PubChem (CID 157109103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).